4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid

C14H17BrN2O4 — CID 61428540

IUPAC4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
SMILESCC1(C)COCCN1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2)8-21-6-5-17(14)13(20)16-11-7-9(15)3-4-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCQAKXVYBUXAQFF-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.79
Rot. Bonds2

About 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid

4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid (PubChem CID 61428540) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
PubChem CID61428540
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
SMILESCC1(C)COCCN1C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-14(2)8-21-6-5-17(14)13(20)16-11-7-9(15)3-4-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCQAKXVYBUXAQFF-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,3-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 61428586
(2,5-dibromophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 114371991
(5-bromo-2-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103627209
4-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61427841
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
N-[3-(1-hydroxyethyl)phenyl]-3,3-dimethylmorpholine-4-carboxamide
CID 61428602
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid (CID 61428540) is 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid is CC1(C)COCCN1C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
The InChIKey is CQAKXVYBUXAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2)8-21-6-5-17(14)13(20)16-11-7-9(15)3-4-10(11)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid?
4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61428540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).